Electronic Structure of Clusters Modeling Silica

Authors

Jesus P. Lopez
Cary Y. Yang, Santa Clara UniversityFollow
C. R. Helms

Document Type

Article

Publication Date

4-1987

Publisher

John Wiley & Sons, Inc.

Abstract

Self‐consistent‐field‐Xα‐scattered wave calculations on clusters Si₂O₇⁶⁻ and H₆Si₂O₇ modeling silica have been performed. Incorporation of Si 3d orbitals produces significant changes in the overall valence structure. In addition to σ Si — O bonds, there exists a bonding π character due to the participation of O 2p and Si 3d. Hydrogen terminators do not seem to correct edge effects for these π states.

Recommended Citation

J.P. Lopez, C.Y. Yang, and C.R. Helms, “Electronic Structure of Clusters Modeling Silica,” Journal of Computational Chemistry 8, 198-203 (1987).